Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32544
- Core Entity Id
- 39364
- Source Entity Count
- 1
- Preferred Name
- Santin
- Name En
- Pubchem Id
- 5281695
- Smiles Canonical
- COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3190
- Inchikey
- DWZAJFZEYZIHPO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.8970
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Santin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Santin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Santin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alnus spp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
27782-63-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
27782-63-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3-METHYLBETULETOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-METHYLBETULETOL
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-3,6,4'-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-3,6,4'-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5785Y952EH
Role
alias
Source
itcmdb_public
Preferred
No
Name
5785Y952EH
Role
alias
Source
HERB_v2
Preferred
No
Name
CENTAURIDIN
Role
alias
Source
HERB_v2
Preferred
No
Name
CENTAURIDIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9024
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9024
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL161957
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL161957
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alnus spp27782-63-43-METHYLBETULETOL5,7-Dihydroxy-3,6,4'-trimethoxyflavone5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one5785Y952EHCENTAURIDINCHEBI:9024CHEMBL161957
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043073
Npass
NPC203891
Tcmid
19297
Tcm Id
1359913600
Pub Chem
5281695
Tcmbank
TCMBANKIN040799
Etcm Ingredient
Santin
Itcmdb Generated
ITX-INGREDIENT-746390FF1A48
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
Mol Wt
344.319
Mol Log P
2.897
In Ch Ikey
DWZAJFZEYZIHPO-UHFFFAOYSA-N
Tcm Name2
Alnus spp
Mol2 Path
/TCM_database/2007_3d_all/19312.mol2
Reference
660, 1512, 2292, 4918, 4986
Num Hdonors
2
Drug Likeness
0.751
Num Hacceptors
7
Isomeric Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
Canonical Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
Herb Alias Names
27782-63-45,7-Dihydroxy-3,6,4'-trimethoxyflavone5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-oneCENTAURIDINCHEBI:90243-METHYLBETULETOL5785Y952EH5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-oneCHEMBL161957
Molecular Weight
344.090
Molecular Weight
344.3 g/mol
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.051
Quantitative Estimate Of Drug Likeness（Qed）
0.751